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List of works by Sebastian Kozuch

A combined kinetic-quantum mechanical model for assessment of catalytic cycles: application to cross-coupling and Heck reactions.

scientific article published on March 2006

A quantum mechanical "jack in the box": rapid rearrangement of a tetrahedryl-tetrahedrane via heavy atom tunneling

scientific article published on 24 July 2014

A simple DFT-based diagnostic for nondynamical correlation

article by Uma R. Fogueri et al published 5 December 2012 in Theoretical Chemistry Accounts

Active anionic zero-valent palladium catalysts: characterization by density functional calculations

scientific article

Activity-Based Screening of Homogeneous Catalysts through the Rapid Assessment of Theoretically Derived Turnover Frequencies

Automatic analysis of computed catalytic cycles

scientific article published on 12 November 2010

Calculations on tunneling in the reactions of noradamantyl carbenes.

scientific article published on 11 November 2013

Carbon Tunneling in the Automerization of Cyclo[18]carbon

scientific article published on 13 December 2019

Catalysis: energy is the measure of all things

scientific article published on 01 May 2019

Conformational equilibria in butane-1,4-diol: a benchmark of a prototypical system with strong intramolecular H-bonds.

scientific article published on 20 December 2013

DSD-BLYP: A General Purpose Double Hybrid Density Functional Including Spin Component Scaling and Dispersion Correction

Does substrate oxidation determine the regioselectivity of cyclohexene and propene oxidation by cytochrome p450?

scientific article published on 01 August 2006

Formation of anionic palladium(0) complexes ligated by the trifluoroacetate ion and their reactivity in oxidative addition

article

Halogen Bonds: Benchmarks and Theoretical Analysis.

scientific article published on 25 March 2013

Heavy atom tunnelling on XeF6 pseudorotation

scientific article published on 31 July 2020

History and Future of Dative Bonds

scientific article published on 08 November 2019

How Can Theory Predict the Selectivity of Palladium‐Catalyzed Cross‐Coupling of Pristine Aromatic Molecules? ⬇️

scientific article published on May 18, 2011

How to conceptualize catalytic cycles? The energetic span model

scientific article published on 10 November 2010

Isotope-Controlled Selectivity by Quantum Tunneling: Hydrogen Migration versus Ring Expansion in Cyclopropylmethylcarbenes

scientific article published on 21 June 2017

Kinetic-quantum chemical model for catalytic cycles: the Haber-Bosch process and the effect of reagent concentration

scientific article published on 07 June 2008

New possible mode of ligand-metal cooperation in PC(sp3)P pincer complexes

scientific article published on 23 March 2011

On the Performance of Continuum Solvation Models for the Solvation Energy of Small Anions

scientific article

On the Power of Geometry over Tetrel Bonds

scientific article

On the tunneling instability of a hypercoordinated carbocation

scientific article published on 01 July 2015

Photochemistry of 2-Formylphenylnitrene: A Doorway to Heavy-Atom Tunneling of a Benzazirine to a Cyclic Ketenimine

scientific article published on 7 November 2017

Ping-Pong Tunneling Reactions: Can Fluoride Jump at Absolute Zero?

scientific article published on 04 October 2018

Should "anion-π interactions" be called "anion-σ interactions"? A revision of the origin of some hole-bonds and their nomenclature

scientific article published on 26 October 2016

Single-chain polybutadiene organometallic nanoparticles: an experimental and theoretical study

scientific article published on 7 January 2016

Spin-component-scaled double hybrids: An extensive search for the best fifth-rung functionals blending DFT and perturbation theory

scientific article published on 26 August 2013

The S66x8 benchmark for noncovalent interactions revisited: explicitly correlated ab initio methods and density functional theory.

scientific article published on 7 March 2016

The many faces of halogen bonding: a review of theoretical models and methods

scientific article published on 9 June 2014

The melatonin conformer space: benchmark and assessment of wave function and DFT methods for a paradigmatic biological and pharmacological molecule.

scientific article published in March 2013

The rate-determining step is dead. Long live the rate-determining state!

scientific article published on 27 April 2011

The reactivity game: theoretical predictions for heavy atom tunneling in adamantyl and related carbenes

Tuning the Spin, Aromaticity, and Quantum Tunneling in Computationally Designed Fulvalenes

scientific article published on 29 August 2018

Unusual rearrangement of modified PNP ligand based Ru complexes relevant to alcohol dehydrogenation catalysis

scientific article published on 01 September 2019

What Makes for a Bad Catalytic Cycle? A Theoretical Study on the Suzuki−Miyaura Reaction within the Energetic Span Model

article

What Makes for a Good Catalytic Cycle? A Theoretical Study of the Role of an Anionic Palladium(0) Complex in the Cross-Coupling of an Aryl Halide with an Anionic Nucleophile†

article

What makes for a good catalytic cycle? A theoretical study of the SPhos ligand in the Suzuki–Miyaura reaction

scientific article published on 25 March 2011

Why is (SiO)(4) calculated to be tetrahedral, whereas (CO)(4) is square planar? A molecular orbital analysis

scientific article published on 13 December 2013

“Turning Over” Definitions in Catalytic Cycles

article published in 2012

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